[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate

C19H23ClN4O3S — CID 21455411

IUPAC[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate
SMILESCc1cc(Cl)ccc1C(=O)OC1CCN(C)C(=O)N1c1nnc(C(C)(C)C)s1
InChIInChI=1S/C19H23ClN4O3S/c1-11-10-12(20)6-7-13(11)15(25)27-14-8-9-23(5)18(26)24(14)17-22-21-16(28-17)19(2,3)4/h6-7,10,14H,8-9H2,1-5H3
InChIKeyYDHPGQKLDIAEGQ-UHFFFAOYSA-N
MW422.94 g/mol
LogP4.24
Rot. Bonds3

About [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate

[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate (PubChem CID 21455411) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate.

Molecular Properties

Compound Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate
PubChem CID21455411
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate
SMILESCc1cc(Cl)ccc1C(=O)OC1CCN(C)C(=O)N1c1nnc(C(C)(C)C)s1
InChIInChI=1S/C19H23ClN4O3S/c1-11-10-12(20)6-7-13(11)15(25)27-14-8-9-23(5)18(26)24(14)17-22-21-16(28-17)19(2,3)4/h6-7,10,14H,8-9H2,1-5H3
InChIKeyYDHPGQKLDIAEGQ-UHFFFAOYSA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate?
The IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate (CID 21455411) is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate.
What is the SMILES notation for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate?
The canonical SMILES for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate is Cc1cc(Cl)ccc1C(=O)OC1CCN(C)C(=O)N1c1nnc(C(C)(C)C)s1.
What is the InChIKey of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate?
The InChIKey is YDHPGQKLDIAEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-11-10-12(20)6-7-13(11)15(25)27-14-8-9-23(5)18(26)24(14)17-22-21-16(28-17)19(2,3)4/h6-7,10,14H,8-9H2,1-5H3.
What are the key properties of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate?
[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate has a molecular weight of 422.94 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzoate is sourced from PubChem (CID 21455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).